REMARK Name = BDB053669 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.579 -1.458 1.696 0.00 0.00 +0.016 A ATOM 2 C LIG 1 1.433 -2.116 1.246 0.00 0.00 +0.017 A ATOM 3 C LIG 1 0.349 -1.384 0.751 0.00 0.00 +0.024 A ATOM 4 C LIG 1 0.395 0.015 0.704 0.00 0.00 +0.033 A ATOM 5 C LIG 1 1.540 0.670 1.157 0.00 0.00 +0.024 A ATOM 6 C LIG 1 2.625 -0.062 1.654 0.00 0.00 +0.017 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -0.735 0.674 0.195 0.00 0.00 -0.284 N ATOM 8 H LIG 1 -1.530 0.105 -0.090 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -0.971 2.034 0.093 0.00 0.00 +0.231 C ATOM 10 O LIG 1 -0.210 2.940 0.420 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -2.331 2.336 -0.557 0.00 0.00 +0.181 C BRANCH 11 12 ATOM 12 N LIG 1 -3.317 1.273 -0.257 0.00 0.00 -0.289 NA ATOM 13 C LIG 1 -3.807 1.333 1.135 0.00 0.00 +0.119 C ATOM 14 C LIG 1 -5.182 0.644 1.113 0.00 0.00 +0.158 C ATOM 15 C LIG 1 -5.520 0.479 -0.379 0.00 0.00 +0.162 C ATOM 16 C LIG 1 -4.534 1.423 -1.066 0.00 0.00 +0.119 C BRANCH 14 17 ATOM 17 O LIG 1 -5.147 -0.639 1.744 0.00 0.00 -0.388 OA ATOM 18 H LIG 1 -4.872 -0.502 2.667 0.00 0.00 +0.210 HD ENDBRANCH 14 17 BRANCH 15 19 ATOM 19 O LIG 1 -6.860 0.867 -0.687 0.00 0.00 -0.372 OA BRANCH 19 20 ATOM 20 C LIG 1 -7.817 -0.096 -0.242 0.00 0.00 +0.164 C BRANCH 20 21 ATOM 21 C LIG 1 -9.168 0.360 -0.689 0.00 0.00 +0.015 C ATOM 22 C LIG 1 -9.924 1.402 0.096 0.00 0.00 +0.006 C ATOM 23 C LIG 1 -10.404 -0.025 0.084 0.00 0.00 +0.006 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 24 ATOM 24 S LIG 1 3.956 -2.388 2.331 0.00 0.00 -0.048 S BRANCH 24 31 ATOM 25 C LIG 1 6.209 -1.766 -0.783 0.00 0.00 +0.153 A ATOM 26 C LIG 1 6.103 -3.041 -1.442 0.00 0.00 +0.105 A ATOM 27 N LIG 1 5.338 -4.006 -0.858 0.00 0.00 -0.234 N ATOM 28 C LIG 1 5.365 -5.136 -1.631 0.00 0.00 +0.113 A ATOM 29 C LIG 1 6.162 -4.889 -2.728 0.00 0.00 +0.022 A ATOM 30 N LIG 1 4.667 -3.860 0.288 0.00 0.00 -0.139 NA ATOM 31 C LIG 1 4.808 -2.688 0.818 0.00 0.00 +0.214 A ATOM 32 C LIG 1 6.633 -3.557 -2.610 0.00 0.00 +0.033 A ATOM 33 N LIG 1 5.556 -1.646 0.333 0.00 0.00 -0.203 NA BRANCH 25 34 ATOM 34 N LIG 1 6.971 -0.765 -1.343 0.00 0.00 -0.281 N ATOM 35 H LIG 1 7.400 -0.953 -2.237 0.00 0.00 +0.155 HD BRANCH 34 41 ATOM 36 C LIG 1 6.928 3.481 1.273 0.00 0.00 +0.065 C ATOM 37 C LIG 1 7.095 2.373 0.309 0.00 0.00 +0.035 A ATOM 38 N LIG 1 7.778 2.513 -0.864 0.00 0.00 -0.280 N ATOM 39 H LIG 1 8.240 3.341 -1.225 0.00 0.00 +0.189 HD ATOM 40 N LIG 1 7.822 1.391 -1.599 0.00 0.00 -0.158 NA ATOM 41 C LIG 1 7.133 0.492 -0.887 0.00 0.00 +0.146 A ATOM 42 C LIG 1 6.667 1.063 0.321 0.00 0.00 +0.068 A ENDBRANCH 34 41 ENDBRANCH 25 34 ENDBRANCH 24 31 ENDBRANCH 1 24 TORSDOF 11